5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole

C12H7ClN2S2 — CID 166444702

IUPAC5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESClc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7ClN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H
InChIKeyHVZHBMJFNFMVAE-UHFFFAOYSA-N
MW278.79 g/mol
LogP4.50
Rot. Bonds2

About 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole

5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 166444702) has the molecular formula C12H7ClN2S2 and a molecular weight of 278.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID166444702
Molecular FormulaC12H7ClN2S2
Molecular Weight278.79 g/mol
Exact Mass277.97
IUPAC Name5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESClc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H7ClN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H
InChIKeyHVZHBMJFNFMVAE-UHFFFAOYSA-N
XLogP4.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole (CID 166444702) is 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole is Clc1ccc(Sc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is HVZHBMJFNFMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2S2/c13-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)15-17-14-11/h1-7H.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 278.79 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 166444702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).